6917715
  -OEChem-10051719113D

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   -2.2375    1.9722   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0659   -0.0214    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    0.3522    3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1995    2.2118   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3532    1.7035   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GCKFUYQCUCGESZ-BPIQYHPVSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
GCKFUYQCUCGESZ-BPIQYHPVSA-N

> <FORMULA>
C22H28O2

> <MOLECULAR_WEIGHT>
324.4565

> <EXACT_MASS>
324.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.221911274388983e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83461917875536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.6011698876666673

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.220871851446592

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.993504322233708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4892071320038958

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
96.35159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$